CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12162 (9902)

Formula C₁₅H₂₄O₂

MW 236.35

InChIKey ATMNQRRJNBCQJO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.19

logP 4.2765

PSA 29.46

MR 73.89

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.49764

PM7_Total_Energy_ev -2757.9358

PM7_Electronic_Energy_ev -18633.20904

PM7_Dipole_Debye 2.27136

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.247

PM7_LUMO_Energy_ev 0.253

PM7_COSMO_Area_square_ang 307.31

PM7_COSMO_Volue_cubic_ang 321.84

PM7_Electron_Affinity_ev -0.253

PM7_Ionization_Energy_ev 8.247

PM7_Energy_Gap_ev 8.5

PM7_Global_Hardness_ev 4.25

PM7_Global_Softness_ev 0.23529411764705882

PM7_Chemical_Potential_ev -3.997

PM7_Electronigativity_ev 3.997

PM7_Back_Donation_Energy_ev -1.0625

PM7_Electrophilicity_ev 1.8795304705882352

OPENEYE_Name 4-hexoxy-2,3,6-trimethyl-phenol

SMILES c1c(c(c(c(c1OCCCCCC)C)C)O)C

Canonical_SMILES CCCCCCOc1cc(C)c(c(c1C)C)O

InChI 1/C15H24O2/c1-5-6-7-8-9-17-14-10-11(2)15(16)13(4)12(14)3/h10,16H,5-9H2,1-4H3

InChI_3D 1S/C15H24O2/c1-5-6-7-8-9-17-14-10-11(2)15(16)13(4)12(14)3/h10,16H,5-9H2,1-4H3

AuxInfo 1/0/N:10,7,8,9,11,12,13,14,15,1,2,3,4,5,6,16,17/rA:41nCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s2;s3;s4;;s10;s11;s12;s13;s14;s6;s5s15;s1;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-2.3856,2.3732,0;1.7328,-.0038,0;1.735,2.0001,0;-5.1962,-4,0;-4.3301,-3.5,0;-3.4641,-3,0;-2.5981,-2.5,0;-1.7321,-2,0;-.866,-1.5,0;0,3.0104,0;0,-1,0;-1.3001,.2469,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-5.4462,-3.567,0;-4.9462,-4.433,0;-5.6292,-4.25,0;-4.0801,-3.933,0;-4.5801,-3.067,0;-3.2141,-3.433,0;-3.7141,-2.567,0;-2.3481,-2.933,0;-2.8481,-2.067,0;-1.4821,-2.433,0;-1.9821,-1.567,0;-.616,-1.933,0;-1.116,-1.067,0;-.433,3.2604,0;

Duplicates DB12162

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12162.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12162.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12162.sdf

Formula	C₁₅H₂₄O₂
MW	236.35
InChIKey	ATMNQRRJNBCQJO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.19
logP	4.2765
PSA	29.46
MR	73.89
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.49764
PM7_Total_Energy_ev	-2757.9358
PM7_Electronic_Energy_ev	-18633.20904
PM7_Dipole_Debye	2.27136
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.247
PM7_LUMO_Energy_ev	0.253
PM7_COSMO_Area_square_ang	307.31
PM7_COSMO_Volue_cubic_ang	321.84
PM7_Electron_Affinity_ev	-0.253
PM7_Ionization_Energy_ev	8.247
PM7_Energy_Gap_ev	8.5
PM7_Global_Hardness_ev	4.25
PM7_Global_Softness_ev	0.23529411764705882
PM7_Chemical_Potential_ev	-3.997
PM7_Electronigativity_ev	3.997
PM7_Back_Donation_Energy_ev	-1.0625
PM7_Electrophilicity_ev	1.8795304705882352
OPENEYE_Name	4-hexoxy-2,3,6-trimethyl-phenol
SMILES	c1c(c(c(c(c1OCCCCCC)C)C)O)C
Canonical_SMILES	CCCCCCOc1cc(C)c(c(c1C)C)O
InChI	1/C15H24O2/c1-5-6-7-8-9-17-14-10-11(2)15(16)13(4)12(14)3/h10,16H,5-9H2,1-4H3
InChI_3D	1S/C15H24O2/c1-5-6-7-8-9-17-14-10-11(2)15(16)13(4)12(14)3/h10,16H,5-9H2,1-4H3
AuxInfo	1/0/N:10,7,8,9,11,12,13,14,15,1,2,3,4,5,6,16,17/rA:41nCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s2;s3;s4;;s10;s11;s12;s13;s14;s6;s5s15;s1;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-2.3856,2.3732,0;1.7328,-.0038,0;1.735,2.0001,0;-5.1962,-4,0;-4.3301,-3.5,0;-3.4641,-3,0;-2.5981,-2.5,0;-1.7321,-2,0;-.866,-1.5,0;0,3.0104,0;0,-1,0;-1.3001,.2469,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-5.4462,-3.567,0;-4.9462,-4.433,0;-5.6292,-4.25,0;-4.0801,-3.933,0;-4.5801,-3.067,0;-3.2141,-3.433,0;-3.7141,-2.567,0;-2.3481,-2.933,0;-2.8481,-2.067,0;-1.4821,-2.433,0;-1.9821,-1.567,0;-.616,-1.933,0;-1.116,-1.067,0;-.433,3.2604,0;
Duplicates	DB12162
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12162.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12162.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12162.sdf